4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 517501
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H29N5O4/c1-18-11-23(28(2)27-18)25(32)30-15-22(34-17-19-7-6-9-21(12-19)33-3)14-29(24(31)16-30)13-20-8-4-5-10-26-20/h4-12,22H,13-17H2,1-3H3
• InChIKey: IMTFCXXSCQXORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.370998
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8474014
• LogD (pH = 7.4): 0.8649745
• Log P: 0.86520344
• 摩尔折射率: 137.7564 cm^3
• 极化性: 48.391846 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.0
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6